2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene

C27H22ClF — CID 139883309

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C27H22ClF/c1-2-3-4-5-19-8-13-24-22(16-19)11-12-23-17-20(9-14-25(23)24)6-7-21-10-15-26(28)27(29)18-21/h8-18H,2-5H2,1H3
InChIKeyNGIILSCAGQKCSL-UHFFFAOYSA-N
MW400.92 g/mol
LogP7.92
Rot. Bonds4

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene (PubChem CID 139883309) has the molecular formula C27H22ClF and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
PubChem CID139883309
Molecular FormulaC27H22ClF
Molecular Weight400.92 g/mol
Exact Mass400.14
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C27H22ClF/c1-2-3-4-5-19-8-13-24-22(16-19)11-12-23-17-20(9-14-25(23)24)6-7-21-10-15-26(28)27(29)18-21/h8-18H,2-5H2,1H3
InChIKeyNGIILSCAGQKCSL-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
CID 139850668
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
CID 139851509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene (CID 139883309) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene is CCCCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene?
The InChIKey is NGIILSCAGQKCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF/c1-2-3-4-5-19-8-13-24-22(16-19)11-12-23-17-20(9-14-25(23)24)6-7-21-10-15-26(28)27(29)18-21/h8-18H,2-5H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene has a molecular weight of 400.92 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene is sourced from PubChem (CID 139883309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).